N-[4,5-bis(3-methylbutoxy)-9,10-dioxoanthracen-2-yl]propanamide

C27H33NO5 — CID 158910045

IUPACN-[4,5-bis(3-methylbutoxy)-9,10-dioxoanthracen-2-yl]propanamide
SMILESCCC(=O)Nc1cc(OCCC(C)C)c2c(c1)C(=O)c1cccc(OCCC(C)C)c1C2=O
InChIInChI=1S/C27H33NO5/c1-6-23(29)28-18-14-20-25(22(15-18)33-13-11-17(4)5)27(31)24-19(26(20)30)8-7-9-21(24)32-12-10-16(2)3/h7-9,14-17H,6,10-13H2,1-5H3,(H,28,29)
InChIKeyVKKINBFCVOWBKY-UHFFFAOYSA-N
MW451.56 g/mol
LogP5.66
Rot. Bonds10

About N-[4,5-bis(3-methylbutoxy)-9,10-dioxoanthracen-2-yl]propanamide

N-[4,5-bis(3-methylbutoxy)-9,10-dioxoanthracen-2-yl]propanamide (PubChem CID 158910045) has the molecular formula C27H33NO5 and a molecular weight of 451.56 g/mol. Its IUPAC name is N-[4,5-bis(3-methylbutoxy)-9,10-dioxoanthracen-2-yl]propanamide.

Molecular Properties

Compound NameN-[4,5-bis(3-methylbutoxy)-9,10-dioxoanthracen-2-yl]propanamide
PubChem CID158910045
Molecular FormulaC27H33NO5
Molecular Weight451.56 g/mol
Exact Mass451.24
IUPAC NameN-[4,5-bis(3-methylbutoxy)-9,10-dioxoanthracen-2-yl]propanamide
SMILESCCC(=O)Nc1cc(OCCC(C)C)c2c(c1)C(=O)c1cccc(OCCC(C)C)c1C2=O
InChIInChI=1S/C27H33NO5/c1-6-23(29)28-18-14-20-25(22(15-18)33-13-11-17(4)5)27(31)24-19(26(20)30)8-7-9-21(24)32-12-10-16(2)3/h7-9,14-17H,6,10-13H2,1-5H3,(H,28,29)
InChIKeyVKKINBFCVOWBKY-UHFFFAOYSA-N
XLogP5.66
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.56
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Related Compounds

N-[4,5-bis(3-methylbutoxy)-9-methylidene-10-oxoanthracen-2-yl]-2-chloroacetamide
CID 166943158
2-chloro-N-(9,10-dioxo-4,5-dipropoxyanthracen-2-yl)acetamide
CID 72944246
N-[4,5-bis(3-methoxypropoxy)-9,10-dioxoanthracen-2-yl]-2-chloroacetamide
CID 155514530
2-(3-methylbutoxy)-N-[4-(propanoylamino)phenyl]benzamide
CID 17204895
4-chloro-N-(4,5-dimethoxy-9,10-dioxoanthracen-2-yl)butanamide
CID 72944134
N-[4-[[[2-(3-methylbutoxy)benzoyl]amino]carbamoyl]phenyl]propanamide
CID 4943982
N-(9,10-dioxoanthracen-2-yl)propanamide
CID 2871272
3-amino-1,8-bis(4-oxopentoxy)anthracene-9,10-dione
CID 175991995
1,8-bis(3-iodopropoxy)anthracene-9,10-dione
CID 634217
N-[2-methyl-3-[[2-[3-(3-methylbutoxy)anilino]-2-oxoethyl]amino]phenyl]propanamide
CID 54844927
2-chloro-N-(4,5-dimethoxy-9,10-dioxoanthracen-2-yl)prop-2-enamide
CID 146171498
1-(2-hydroxyethoxy)anthracene-9,10-dione
CID 67340699

Frequently Asked Questions

What is the IUPAC name of N-[4,5-bis(3-methylbutoxy)-9,10-dioxoanthracen-2-yl]propanamide?
The IUPAC name of N-[4,5-bis(3-methylbutoxy)-9,10-dioxoanthracen-2-yl]propanamide (CID 158910045) is N-[4,5-bis(3-methylbutoxy)-9,10-dioxoanthracen-2-yl]propanamide.
What is the SMILES notation for N-[4,5-bis(3-methylbutoxy)-9,10-dioxoanthracen-2-yl]propanamide?
The canonical SMILES for N-[4,5-bis(3-methylbutoxy)-9,10-dioxoanthracen-2-yl]propanamide is CCC(=O)Nc1cc(OCCC(C)C)c2c(c1)C(=O)c1cccc(OCCC(C)C)c1C2=O.
What is the InChIKey of N-[4,5-bis(3-methylbutoxy)-9,10-dioxoanthracen-2-yl]propanamide?
The InChIKey is VKKINBFCVOWBKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33NO5/c1-6-23(29)28-18-14-20-25(22(15-18)33-13-11-17(4)5)27(31)24-19(26(20)30)8-7-9-21(24)32-12-10-16(2)3/h7-9,14-17H,6,10-13H2,1-5H3,(H,28,29).
What are the key properties of N-[4,5-bis(3-methylbutoxy)-9,10-dioxoanthracen-2-yl]propanamide?
N-[4,5-bis(3-methylbutoxy)-9,10-dioxoanthracen-2-yl]propanamide has a molecular weight of 451.56 g/mol, XLogP of 5.66, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4,5-bis(3-methylbutoxy)-9,10-dioxoanthracen-2-yl]propanamide is sourced from PubChem (CID 158910045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).